Task 38643190
| Name | shp2_A20_A23_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5249_1 |
| Workunit | 31589721 |
| Created | 7 May 2026, 11:04:47 UTC |
| Sent | 7 May 2026, 11:04:57 UTC |
| Report deadline | 12 May 2026, 11:04:57 UTC |
| Received | 7 May 2026, 12:48:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 518555 |
| Run time | 1 hours 36 min 43 sec |
| CPU time | 1 hours 35 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,470.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 719.93 MB |
| Peak swap size | 3.82 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>7.16.7</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
07:09:21 (88284): wrapper (7.9.26016): starting
07:09:21 (88284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
07:09:23 (88284): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:09:23 (88284): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
08:47:02 (88284): C:/Windows/system32/cmd.exe exited; CPU time 5726.203125
08:47:02 (88284): app exit status: 0x16
08:47:02 (88284): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 162334693 bytes.
Dumping objects ->
{3835260} normal block at 0x00000212752D50B0, 48 bytes long.
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{3835249} normal block at 0x00000212752D5190, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835238} normal block at 0x00000212752D4FD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835227} normal block at 0x00000212752D4D30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x00000212752D4DA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835185} normal block at 0x0000021277059980, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835172} normal block at 0x00000212752CD450, 8 bytes long.
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{3833965} normal block at 0x00000212752CD8B0, 8 bytes long.
Data: < ` w > A0 60 0B 77 12 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000212752C0B70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{291} normal block at 0x00000212752D4B70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000212752D5960, 16 bytes long.
Data: < +,u > 18 2B 2C 75 12 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000212752CF920, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000212752D5E60, 16 bytes long.
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{285} normal block at 0x00000212752D64F0, 16 bytes long.
Data: < *,u > A0 2A 2C 75 12 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000212752D5910, 16 bytes long.
Data: <x*,u > 78 2A 2C 75 12 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000212752D5C30, 16 bytes long.
Data: <P*,u > 50 2A 2C 75 12 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000212752D64A0, 16 bytes long.
Data: <(*,u > 28 2A 2C 75 12 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000212752D0040, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000212752D6630, 16 bytes long.
Data: < *,u > 00 2A 2C 75 12 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000212752C2A00, 320 bytes long.
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{277} normal block at 0x00000212752D5E10, 16 bytes long.
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{276} normal block at 0x00000212752CF7A0, 32 bytes long.
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Data: <0i-u > 30 69 2D 75 12 02 00 00 00 00 00 00 00 00 00 00
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Data: <°g-u > B0 67 2D 75 12 02 00 00 00 00 00 00 00 00 00 00
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Data: <pR-u > 70 52 2D 75 12 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000212752D5270, 40 bytes long.
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Data: <@g-u > 40 67 2D 75 12 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000212752D6740, 992 bytes long.
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{96} normal block at 0x00000212752CF800, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000212752CD9A0, 16 bytes long.
Data: <°à+u > B0 E0 2B 75 12 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000212752BE0B0, 40 bytes long.
Data: < Ù,u ø,u > A0 D9 2C 75 12 02 00 00 00 F8 2C 75 12 02 00 00
{73} normal block at 0x00000212752CD860, 16 bytes long.
Data: < ê ÷ > 80 EA 99 15 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000212752CD2C0, 16 bytes long.
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{68} normal block at 0x00000212752CD360, 16 bytes long.
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{67} normal block at 0x00000212752CE1C0, 16 bytes long.
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{66} normal block at 0x00000212752CD7C0, 16 bytes long.
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{65} normal block at 0x00000212752CDB30, 16 bytes long.
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{64} normal block at 0x00000212752CD900, 16 bytes long.
Data: < À” ÷ > 18 C0 94 15 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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